2-chloro-N'-(6-cyano-3-methoxy-2-methylphenyl)ethanimidamide

C11H12ClN3O — CID 169366267

IUPAC2-chloro-N'-(6-cyano-3-methoxy-2-methylphenyl)ethanimidamide
SMILESCOc1ccc(C#N)c(/N=C(/N)CCl)c1C
InChIInChI=1S/C11H12ClN3O/c1-7-9(16-2)4-3-8(6-13)11(7)15-10(14)5-12/h3-4H,5H2,1-2H3,(H2,14,15)
InChIKeyDJSXKPZPNNAPKY-UHFFFAOYSA-N
MW237.69 g/mol
LogP2.10
Rot. Bonds3

About 2-chloro-N'-(6-cyano-3-methoxy-2-methylphenyl)ethanimidamide

2-chloro-N'-(6-cyano-3-methoxy-2-methylphenyl)ethanimidamide (PubChem CID 169366267) has the molecular formula C11H12ClN3O and a molecular weight of 237.69 g/mol. Its IUPAC name is 2-chloro-N'-(6-cyano-3-methoxy-2-methylphenyl)ethanimidamide.

Molecular Properties

Compound Name2-chloro-N'-(6-cyano-3-methoxy-2-methylphenyl)ethanimidamide
PubChem CID169366267
Molecular FormulaC11H12ClN3O
Molecular Weight237.69 g/mol
Exact Mass237.07
IUPAC Name2-chloro-N'-(6-cyano-3-methoxy-2-methylphenyl)ethanimidamide
SMILESCOc1ccc(C#N)c(/N=C(/N)CCl)c1C
InChIInChI=1S/C11H12ClN3O/c1-7-9(16-2)4-3-8(6-13)11(7)15-10(14)5-12/h3-4H,5H2,1-2H3,(H2,14,15)
InChIKeyDJSXKPZPNNAPKY-UHFFFAOYSA-N
XLogP2.10
TPSA71.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.69
LogP ≤ 52.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

2-chloro-N'-(2,4-dicyano-6-methylphenyl)ethanimidamide
CID 169369151
3-cyano-6-methoxy-2-methylbenzamide
CID 171026852
2-chloro-N'-[2-methoxy-5-(trifluoromethyl)phenyl]ethanimidamide
CID 169369585
6-cyano-3-methoxy-2-methylbenzoyl chloride
CID 171026837
N'-(5-tert-butyl-2-methoxyphenyl)-2-chloroethanimidamide
CID 169369525
3-chloro-4-methoxy-2-methylbenzonitrile
CID 163388900
2-chloro-N'-(2-cyano-4,5-diethoxyphenyl)ethanimidamide
CID 169369665
2-chloro-N'-[2-cyano-6-iodo-4-(trifluoromethyl)phenyl]ethanimidamide
CID 169366449
4-[(1-amino-2-chloroethylidene)amino]-3-methoxybenzoic acid
CID 169365205
2-(2-chloroacetyl)-3-iodo-4-methoxybenzonitrile
CID 171025544
2-chloro-N'-(2,6-dichloro-4-cyanophenyl)ethanimidamide
CID 169369477
3-[(1-amino-2-chloroethylidene)amino]-4-methoxy-N-methylbenzamide
CID 169366293

Frequently Asked Questions

What is the IUPAC name of 2-chloro-N'-(6-cyano-3-methoxy-2-methylphenyl)ethanimidamide?
The IUPAC name of 2-chloro-N'-(6-cyano-3-methoxy-2-methylphenyl)ethanimidamide (CID 169366267) is 2-chloro-N'-(6-cyano-3-methoxy-2-methylphenyl)ethanimidamide.
What is the SMILES notation for 2-chloro-N'-(6-cyano-3-methoxy-2-methylphenyl)ethanimidamide?
The canonical SMILES for 2-chloro-N'-(6-cyano-3-methoxy-2-methylphenyl)ethanimidamide is COc1ccc(C#N)c(/N=C(/N)CCl)c1C.
What is the InChIKey of 2-chloro-N'-(6-cyano-3-methoxy-2-methylphenyl)ethanimidamide?
The InChIKey is DJSXKPZPNNAPKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12ClN3O/c1-7-9(16-2)4-3-8(6-13)11(7)15-10(14)5-12/h3-4H,5H2,1-2H3,(H2,14,15).
What are the key properties of 2-chloro-N'-(6-cyano-3-methoxy-2-methylphenyl)ethanimidamide?
2-chloro-N'-(6-cyano-3-methoxy-2-methylphenyl)ethanimidamide has a molecular weight of 237.69 g/mol, XLogP of 2.10, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-N'-(6-cyano-3-methoxy-2-methylphenyl)ethanimidamide is sourced from PubChem (CID 169366267), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).